1.0 2016-09-30 22:36:27 UTC 2020-04-22 15:05:16 UTC BMDB0000781 BMDB00781 N-Acetylgalactosamine 4-sulphate N-Acetyl-beta-D-galactosamine 4-sulphate 2-(Acetylamino)-2-deoxy-4-O-sulfO-beta-D-galactopyranose 2-Deoxy-2-acetamido-beta-D-galactose-4-sulfate beta-D-GalpNAc4S N-Acetyl-beta-D-galactosamine 4-sulfuric acid N-Acetyl-b-D-galactosamine 4-sulfate N-Acetyl-b-D-galactosamine 4-sulfuric acid N-Acetyl-b-D-galactosamine 4-sulphate N-Acetyl-b-D-galactosamine 4-sulphuric acid N-Acetyl-beta-D-galactosamine 4-sulfate N-Acetyl-beta-D-galactosamine 4-sulphuric acid N-Acetyl-β-D-galactosamine 4-sulfate N-Acetyl-β-D-galactosamine 4-sulfuric acid N-Acetyl-β-D-galactosamine 4-sulphate N-Acetyl-β-D-galactosamine 4-sulphuric acid 2-(Acetylamino)-2-deoxy-4-O-sulfO-b-D-galactopyranose 2-(Acetylamino)-2-deoxy-4-O-sulfO-β-D-galactopyranose 2-(Acetylamino)-2-deoxy-4-O-sulphO-b-D-galactopyranose 2-(Acetylamino)-2-deoxy-4-O-sulphO-beta-D-galactopyranose 2-(Acetylamino)-2-deoxy-4-O-sulphO-β-D-galactopyranose 2-Deoxy-2-acetamido-b-D-galactose-4-sulfate 2-Deoxy-2-acetamido-b-D-galactose-4-sulfuric acid 2-Deoxy-2-acetamido-b-D-galactose-4-sulphate 2-Deoxy-2-acetamido-b-D-galactose-4-sulphuric acid 2-Deoxy-2-acetamido-beta-D-galactose-4-sulfuric acid 2-Deoxy-2-acetamido-beta-D-galactose-4-sulphate 2-Deoxy-2-acetamido-beta-D-galactose-4-sulphuric acid 2-Deoxy-2-acetamido-β-D-galactose-4-sulfate 2-Deoxy-2-acetamido-β-D-galactose-4-sulfuric acid 2-Deoxy-2-acetamido-β-D-galactose-4-sulphate 2-Deoxy-2-acetamido-β-D-galactose-4-sulphuric acid b-D-GalpNAc4S Β-D-galpnac4S N-Acetylgalactosamine 4-sulfate N-Acetylgalactosamine 4-sulfuric acid N-Acetylgalactosamine 4-sulphuric acid 2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulfate) 2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulphate) GalNAc4S N-Acetyl-D-galactosamine 4-sulfate N-Acetyl-D-galactosamine 4-sulphate N-Acetylgalactosamine-4-sulfate N-Acetylgalactosamine-4-sulphate NAG-4-S N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-3-yl]ethanimidate N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidate N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidic acid C8H15NO9S 301.271 301.046751773 [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid 45233-43-0 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 WHCJUIFHMJFEFZ-UIAUGNHASA-N belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars Acetamides Alkyl sulfates Carbonyl compounds Hemiacetals Hexoses Hydrocarbon derivatives Monosaccharide sulfates N-acyl-alpha-hexosamines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Secondary carboxylic acid amides Sulfuric acid monoesters Acetamide Acylaminosugar Alcohol Aliphatic heteromonocyclic compound Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monosaccharide Monosaccharide sulfate N-acyl-alpha-hexosamine Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aliphatic heteromonocyclic compounds Solid logp -2.04 ALOGPS logs -0.85 ALOGPS logp -4.9 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid ChemAxon average_mass 301.271 ChemAxon mono_mass 301.046751773 ChemAxon smiles CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O ChemAxon formula C8H15NO9S ChemAxon inchi InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 ChemAxon inchikey WHCJUIFHMJFEFZ-UIAUGNHASA-N ChemAxon polar_surface_area 162.62 ChemAxon refractivity 57.02 ChemAxon polarizability 25.95 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1537 Specdb::NmrOneD 145350 Specdb::NmrOneD 145351 Specdb::NmrOneD 145352 Specdb::NmrOneD 145353 Specdb::NmrOneD 145354 Specdb::NmrOneD 145355 Specdb::NmrOneD 145356 Specdb::NmrOneD 145357 Specdb::NmrOneD 145358 Specdb::NmrOneD 145359 Specdb::NmrOneD 145360 Specdb::NmrOneD 145361 Specdb::NmrOneD 145362 Specdb::NmrOneD 145363 Specdb::NmrOneD 145364 Specdb::NmrOneD 145365 Specdb::NmrOneD 145366 Specdb::NmrOneD 145367 Specdb::NmrOneD 145368 Specdb::NmrOneD 145369 Specdb::NmrTwoD 1482 Specdb::MsMs 1110 Specdb::MsMs 1111 Specdb::MsMs 1112 Specdb::MsMs 260388 Specdb::MsMs 260389 Specdb::MsMs 260390 Specdb::MsMs 280323 Specdb::MsMs 280324 Specdb::MsMs 280325 Specdb::MsMs 2805729 Specdb::MsMs 2805730 Specdb::MsMs 2805731 Specdb::MsMs 2876951 Specdb::MsMs 2876952 Specdb::MsMs 2876953 Specdb::CMs 8546 Specdb::CMs 37759 Specdb::CMs 135994 Specdb::CMs 143728 Specdb::CMs 1075968 Specdb::CMs 1075970 Specdb::CMs 1075972 Specdb::CMs 1075973 Specdb::CMs 1075976 Specdb::CMs 1075978 Specdb::CMs 1075980 Specdb::CMs 1075982 Specdb::CMs 1075983 Specdb::CMs 1075985 Specdb::CMs 1075987 Specdb::CMs 1075989 Specdb::CMs 1075991 Specdb::CMs 1075993 Specdb::CMs 1075995 Specdb::CMs 1075997 Specdb::CMs 1075999 Specdb::CMs 1076001 Specdb::CMs 1076002 Specdb::CMs 1076004 Specdb::CMs 1076006 FDB022238 DB01872 393546 C16265 446101 44391 CPD-12516 5747 Skelton, Timothy P.; Hooper, Lora V.; Srivastava, Vandana; Hindsgaul, Ole; Baenziger, Jacques U. Characterization of a sulfotransferase responsible for the 4-O-sulfation of terminal b-N-acetyl-D-galactosamine on asparagine-linked oligosaccharides of glycoprotein hormones. Journal of Biological Chemistry (1991), 266(26), 17142-50.